MOFs for uranium management: synthesis to data-driven design

There seems to be a proposed metal–organic framework solution to almost any chemical problem we can think of.¹ This is perhaps a testimony more to our imagination than to immediate upcoming breakthroughs, though some MOFs were already commercially introduced in 2016.^2–4 Fair enough, thinking big and envisaging useful applications is a good thing.

Extracting uranium from sea water is one such example,^5,6 though recent estimates from the World Nuclear Association indicate that a 10-fold uranium price increase might be needed before such operations would be economical.⁷ Early work here was by Wenbin Lin and co-workers in 2013 using UiO-68 appended with phosphorylurea groups.⁸

But extraction of uranium from seawater is not the only potential use for uranium, or more specifically uranyl, UO₂²⁺, selective MOFs.⁹ From uranium recovery at the front end of the nuclear fuel cycle to spent fuel reprocessing, radioactive waste management, and detection, separation chemistry underpins both resource efficiency and risk mitigation; see Fig. 1.

Fig. 1 Uranium management can be divided into traditional uranium mining from ore, or other mining operations where uranium is present but not the primary metal, (i.e., rare earth mining), future potential uranium “mining” from sea water, management of waste or leakage water post nuclear accidents, and uranium waste treatment in industrial applications. High-selectivity MOFs appear to have potential in recovering uranium from either low-concentration solutions or from solutions where high selectivity is required, schematically shown in green.

When we investigate such applications, there are two key considerations, all of which are highlighted in the recent work by Duan et al.¹⁰ We need to ask ourselves: are there already MOFs suitable for this purpose directly or by post-synthesis modification? And how should we find out?

Shortly after the 2013 Lin and co-workers article, high-throughput computational screening of metal–organic frameworks was reviewed by Colón and Snurr.¹¹ At this time, this approach was driven by, for example, combining computational chemistry, datamining of the Cambridge Structural Database (CSD),¹² the Reticular Chemistry Structure Resource (RCSR),¹³ and analysis of network topologies and crystal-structure-derived properties for both experimental and hypothetical MOF structures.

Eventually, this led to the CoRE MOF database,^14,15 also used by Duan et al. in their data-driven synthesis of electron-rich metal–organic frameworks for enhanced U(VI) removal,¹⁰ using the 2024 update.¹⁶

However, AI in general and large language models (LMMs) in particular have added another dimension to such searches and optimisations,¹⁷ though considering the chemical literature as a whole, still “much of its content, including experimental data and expert insight, remains underutilized by AI systems”.¹⁸

One hurdle is the translation of chemical structures and features to machine readable forms, and Duan et al.¹⁰ use a high-throughput screening approach based on the Molecular ACCess System (MACCS) key, 166-bit structural fingerprints used in cheminformatics to represent molecular structures as binary vectors,¹⁹ recently used also in finding MOFs for mustard gas removal.²⁰

Specifically, Duan et al.¹⁰ searched for electron-rich chemical features and eventually settled on preparing a number of amine functionalised UiO-66 materials, using both aminoterephthalic acid as a linker, as used by Luo et al.,²¹ and post-synthetic grafting with ethylenediamine or diethylenetriamine. This is interesting, given that in 2016 ethylenediamine was already grafted on unsaturated coordination sites of MIL-101(Cr), giving a better U(VI) adsorption ability than pristine MIL-101(Cr).²²

If amine grafting is really the best way forward, compared to other approaches such as using amidophosphonate linkers, which tolerate the 1 M sulfuric acid commonly encountered in uranium leaching processes,²³ or phosphorylureas²⁴ or phosphonic acid linkers,²⁵ remains to be seen. However, the amine approach can draw on a substantial body of research using various amine groups inside MOFs or COFs for CO₂ capture.^26,27

Looking more specifically at the practical use of any of these MOFs for uranium management, selective uranyl (UO₂²⁺) adsorption would serve one of two generic purposes. To retrieve the uranium for utilization in an application, or to purify a natural or wastewater stream for environmental protection.

Looking at the applicability of highly selective uranium MOF adsorbents as a cleanup agent of contaminated waters from uranium ore mining or severe accident scenarios, it appears clear that these are areas where application of uranium-adsorbing MOFs would not really solve any core problem. In an accident, causing radionuclide release from nuclear fuel, be it in a reactor or post-irradiation fuel pond or dry cask storage, the uranium constitutes such a minor part of the radioactivity that no problem is really solved by capturing the leaking uranium.²⁸

Similarly, but of course not as extreme, is the cleaning of waste waters from uranium mining. Selective uranyl sorption using MOFs on, for example, contaminated waters surrounding the mining site could be a way of managing the leaked uranium, but not any of the decay products, which exist in secular equilibria in the uranium ore. The natural decay chains of uranium contain radioactive isotopes of thorium, protactinium, actinium, radium, radon, polonium, bismuth and lead.²⁹ Selective uranium sorption will thus only manage part of the problem if the goal is to decontaminate waters in relation to ore mining.³⁰

Where the application of highly selective MOFs for uranium sorption may shine is where the recovery of the uranium itself is the prime concern and target. With respect to mining activities, that would primarily be in selective separation of uranium from leaching solutions containing mixtures of metal ions.³¹ The same holds true for potential uranium mining from sea water, where uranium is present in low concentrations among many other metal ions, which in several cases are present in far higher concentrations.³² This would be a prime example of where utilization of a potential uranium resource would require high separation selectivity with low operational energy input to become practically viable.

Treatment of waste streams in the nuclear fuel industry, such as wastewater and solid waste fractions, would also be an area where selective uranium sorption could play a future role.³³ The need in these areas would partly be cost driven through regulatory demands, such as how much uranium may exist in released wastewater or costs associated with handling of contaminated waste. Minimization of uranium release from nuclear fuel production activities is of course also desirable from the point that such activities handle enriched uranium and the economic value of the material is thus higher than nonenriched uranium direct from mining.³⁴

High-selectivity MOFs thus appear to have a potential industrial future in activities where uranium must be recovered from either low-concentration solutions or from solutions where high selectivity is required due to presence of undesired metal ions in the aqueous matrix.

Conflicts of interest

There are no conflicts to declare.

Data availability

No primary research results, software or code have been included.

Acknowledgements

We thank the Swedish Research Council (L. Ö.), and the The Swedish Energy Agency (M. H.) for funding.

Notes and references

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